{ital Ab Initio} Theory of NMR Chemical Shifts in Solids and Liquids

Journal Article · Sat Nov 30 23:00:00 EST 1996 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.77.5300· OSTI ID:404101

Mauri, F; Pfrommer, B G; Louie, S G ^[1]

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1. Department of Physics, University of California at Berkeley, Berkeley, California 94720 (United States)

We present a theory for the {ital ab} {ital initio} computation of NMR chemical shifts ({sigma}) in condensed matter systems, using periodic boundary conditions. Our approach can be applied to periodic systems such as crystals, surfaces, or polymers and, with a supercell technique, to nonperiodic systems such as amorphous materials, liquids, or solids with defects. We have computed the hydrogen {sigma} for a set of free molecules, for an ionic crystal LiH, and for a H-bonded crystal HF, using density functional theory in the local density approximation. The results are in excellent agreement with experimental data. {copyright} {ital 1996 The American Physical Society.}

• Research Organization: Lawrence Berkeley National Laboratory
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 404101
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 26 Vol. 77; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
AMORPHOUS STATE
BOUNDARY CONDITIONS
CHEMICAL SHIFT
HYDROFLUORIC ACID
HYDROGEN
LIQUIDS
LITHIUM HYDRIDES
NMR SPECTRA
SOLIDS